2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 621988
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c24-13-5-8-22(9-6-13)17-7-10-23(12-18(17)25)19-11-15(20(26)27)14-3-1-2-4-16(14)21-19/h1-4,11,13,17-18,24-25H,5-10,12H2,(H,26,27)/t17-,18-/m1/s1
• InChIKey: NYYCXWKMHUCFLX-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• 别名: 2-[(3'R*,4'R*)-3',4-dihydroxy-1,4'-bipiperidin-1'-yl]-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.324166
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.600498
• LogD (pH = 7.4): -1.5937907
• Log P: -1.5839758
• 摩尔折射率: 102.2501 cm^3
• 极化性: 40.133163 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.34
• LOG S: -1.62
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 3